Application of the electron density force to chemical reactivity

被引：14

作者：

Morell, Christophe ^{[1
]}

Ayers, Paul W. ^{[2
]}

Grand, Andre ^{[1
]}

Chermette, Henry ^{[3
,4
]}

机构：

[1] CEA Grenoble, CEA UJF, INAC, SCIB,LAN,UMR E 3, F-38054 Grenoble 9, France

[2] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada

[3] Univ Lyon 1, UCBL, F-69622 Villeurbanne, France

[4] CNRS, UMR Sci Analyt Chim Phys Theor 5180, F-69622 Villeurbanne, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2011年 / 13卷 / 20期

关键词：

WOODWARD-HOFFMANN RULES; FUNCTIONAL THEORY; DUAL DESCRIPTOR; FUKUI FUNCTION; VARIATIONAL-PRINCIPLES; INTERNAL-STRESSES; CONCEPTUAL DFT; LOCAL HARDNESS; PERSPECTIVE; MOLECULES;

D O I：

10.1039/c0cp02083d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper the concept of force experienced by the electron density is applied to chemical reactivity. The force is based upon the gradient of a local chemical potential. Closely related concepts such as force field lines and local electron flux are defined to provide insight in chemical reactivity. The time evolution of a molecular site density is also proposed. From the divergence of the force, the nucleophilic and electrophilic behaviour of atomic sites are characterized. Finally, the relations between the force and local conceptual DFT descriptors are also given.

引用

页码：9601 / 9608

页数：8

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